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南方科技大学公共卫生及应急管理学院2026级博士研究生招生报考通知（长期有效）

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hp以火之名

银虫 (小有名气)

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性别: GG
专业: 理论和计算化学

[求助] 【求助】Gaussian错误求助：One-electron integrals ...Zero scale factor in PutShl

请教我的这个哪里出现了问题？
描述：用oniom计算AT碱基对与镉离子，分三层。
错误信息：One-electron integrals computed using PRISM.
Zero scale factor in PutShl.
Error termination via Lnk1e in /vol-th/home/bosong/g09/l302.exe
输入文件：
%nprocshared=20
%mem=8GB
#p opt oniom(mp2/genecp:pm3:uff) geom=connectivity

ATP-Cd-oniom3

1 1 0 2 0 2 1 1 1 1 1 1
O-O_2          0 -1.04166671 0.06578947 0.00000000 M
P-P_3+q-1.165900  0 -0.89066671 1.65378947 -0.11900000 M
O-O_2--0.776100  0 -0.65166671 2.23178947 1.22200000 M
O-O_2--0.776100  0 -2.04566671 2.20778947 -0.86100000 M
O-O_2--0.495400  0 0.43533329 1.78078947 -1.00500000 M
C-C_3--0.006900  0 1.52533329 0.87078947 -0.76600000 M
H-H_-0.075400 0 1.54033329 0.59178947 0.28800000 M
H-H_-0.075400 0 1.38833329 -0.01921053 -1.37900000 M
C-C_3-0.162900 0 2.84433329 1.53078947 -1.13400000 M
H-H_-0.117600 0 3.66233329 1.00978947 -0.63800000 M
O-O_3--0.369100  0 3.09133329 1.32878947 -2.55800000 M
C-C_3-0.043100 0 2.86133329 2.53778947 -3.26800000 M
H-H_-0.183800 0 3.77733329 2.84178947 -3.77500000 M
C-C_3-0.071300 0 2.90333329 3.04878947 -0.94800000 M
H-H_-0.098500 0 2.37233329 3.31078947 -0.03300000 M
C-C_3--0.085400  0 2.34133329 3.57378947 -2.27100000 M
H-H_-0.071800 0 1.45033329 4.17078947 -2.07600000 M
H-H_-0.071800 0 3.09133329 4.19178947 -2.76500000 M
O-O_3--0.654900  0 4.19333329 3.61678947 -0.77900000 M
N-N_R--0.026800  0 1.90433329 2.27778947 -4.42000000 M
C-C_R-0.160700 0 0.53533329 2.23778947 -4.46400000 M
H-H_-0.187700 0 -0.03966671 2.41178947 -3.56600000 M
N-N_R--0.617500  0 0.05133329 2.04378947 -5.65500000 M
C-C_R-0.072500 0 1.18333329 1.90078947 -6.45800000 M
C-C_R-0.689700 0 1.34533329 1.67178947 -7.82900000 M
N-N_R--0.912300  0 0.32133329 1.53778947 -8.68300000 M
H-H_-0.416700 0 -0.62866671 1.60178947 -8.34600000 M
H-H_-0.416700 0 0.49933329 1.37378947 -9.66300000 M
N-N_R--0.762400  0 2.59833329 1.58378947 -8.29700000 M
C-C_R-0.571600 0 3.61033329 1.71778947 -7.44500000 M
H-H_-0.059800 0 4.62833329 1.65078947 -7.80100000 M
N-N_R--0.741700  0 3.58033329 1.95678947 -6.14500000 M
C-C_R-0.380000 0 2.30833329 2.02078947 -5.69800000 M
O-O_3          0 4.77333329 1.30378947  -16.72900000 L
C-C_3          0 5.72933329 2.31878947  -16.36900000 L
H-H_          0 6.25633329 2.65478947  -17.26200000 L
H-H_          0 5.20333329 3.15978947  -15.91600000 L
C-C_3          0 6.72933329 1.76078947  -15.37000000 L
H-H_          0 7.62733329 2.37878947  -15.37000000 L
O-O_3          0 6.18333329 1.90878947  -14.02400000 L
C-C_3          0 5.74733329 0.64878947  -13.53500000 L H-H_ 43
H-H_          0 6.35633329 0.36078947  -12.67800000 L
N-N_R          0 4.30233329 0.76078947  -13.04400000 M
C-C_R          0 3.22033329 0.64678947  -13.87600000 M
H-H_          0 3.36633329 0.46878947  -14.93100000 M
C-C_R          0 1.96933329 0.69778947  -13.39900000 M
C-C_3          0 0.77733329 0.57378947  -14.30100000 M
H-H_          0 0.80633329 -0.38821053  -14.81300000 M
H-H_          0 -0.13566671 0.64178947  -13.71000000 M
H-H_          0 0.79333329 1.37678947  -15.03800000 M
C-C_R          0 1.72433329 0.87578947  -11.99100000 M
O-O_R          0 0.61433329 0.93478947  -11.46400000 M
N-N_R          0 2.91533329 1.10678947  -11.14000000 M
H-H_          0 2.73733329 1.24178947  -10.07300000 M
C-C_R          0 4.17033329 0.98678947  -11.69900000 M
O-O_R          0 5.18433329 1.16578947  -11.04400000 M
C-C_3          0 7.03333329 0.26678947  -15.49600000 L H-H_ 62
H-H_          0 7.08133329 0.00778947  -16.55400000 L
C-C_3          0 5.92733329 -0.37621053  -14.65600000 L
H-H_          0 5.33333329 -1.03921053  -15.28400000 L
H-H_          0 6.37433329 -0.94921053  -13.84400000 L
O-O_2          0 8.27633329 -0.17421053  -14.97100000 H
P-P_3+q       0 8.71333329 -0.89221053  -14.54800000 H
O-O_2          0 10.12333329 -1.20521053  -14.86900000 H
O-O_2          0 7.69433329 -1.70721053  -15.24500000 H
O-O_2          0 8.48933329 -0.99021053  -12.96600000 H
C-C_3          0 8.95933329 0.08178947  -12.12700000 L H-H_ 66
H-H_          0 9.84633329 0.53078947  -12.57400000 L
H-H_          0 8.17533329 0.83278947  -12.03400000 L
C-C_3          0 9.30333329 -0.45321053  -10.74600000 L
H-H_          0 9.97133329 0.24478947  -10.24200000 L
O-O_3          0 8.09433329 -0.45821053 -9.92800000 L
C-C_3          0 7.61533329 -1.78621053 -9.77600000 L
H-H_          0 7.66818164 -2.07505940 -8.74708145 L
C-C_3          0 9.80233329 -1.89821053  -10.69700000 L
H-H_          0 10.45533329 -2.07321053  -11.55200000 L
C-C_3          0 8.50433329 -2.70321053  -10.61800000 L
H-H_          0 8.43733329 -3.37121053  -11.47700000 L
H-H_          0 8.49533329 -3.29121053 -9.70000000 L
O-O_3          0 10.59333329 -2.25821053 -9.57400000 L
H-H_          0 6.60350467 -1.84800405  -10.11846812 L
H-H_          0 11.52325565 -2.18542835 -9.80103997 L
H-H_          0 5.23777736 0.51194690  -17.00985057 L
H-H_-0.439600 0 4.86194642 2.95651530 -0.97545482 M
C-C_3          0 -1.95335696 -0.61218570 -0.86837236 M
H-H_          0 -1.74655010 -1.66190147 -0.85328142 M
H-H_          0 -2.95608543 -0.44140234 -0.53630513 M
H-H_          0 -1.83960885 -0.24054917 -1.86529145 M
H-H_          0 0.29323197 2.29892314 1.37775476 M
Cd-             0 9.35534206 -1.98927982  -16.94749806 H

1 2 1.5 85 1.0
2 3 2.0 4 2.0 5 1.5
3 89 1.0
4
5 6 1.0
6 7 1.0 8 1.0 9 1.0
7
8
9 14 1.0 10 1.0 11 1.0
10
11 12 1.0
12 20 1.0 16 1.0 13 1.0
13
14 15 1.0 16 1.0 19 1.0
15
16 17 1.0 18 1.0
17
18
19 84 1.0
20 21 1.5 33 1.5
21 23 2.0 22 1.0
22
23 24 1.0
24 25 1.5 33 2.0
25 26 1.5 29 1.5
26 27 1.0 28 1.0
27
28
29 30 1.5
30 31 1.0 32 2.0
31
32 33 1.5
33
34 35 1.0 83 1.0
35 36 1.0 37 1.0 38 1.0
36
37
38 39 1.0 40 1.0 57 1.0
39
40 41 1.0
41 42 1.0 43 1.0 59 1.0
42
43 44 1.5 55 1.5
44 46 2.0 45 1.0
45
46 47 1.0 51 1.5
47 48 1.0 49 1.0 50 1.0
48
49
50
51 52 2.0 53 1.0
52
53 55 1.5
54
55 56 2.0
56
57 58 1.0 59 1.0 62 1.0
58
59 60 1.0 61 1.0
60
61
62 63 2.0
63 65 2.0 66 1.5 64 2.0
64
65
66 67 1.0
67 69 1.0 68 1.0 70 1.0
68
69
70 72 1.0 75 1.0 71 1.0
71
72 73 1.0
73 77 1.0 74 1.0 81 1.0
74
75 77 1.0 76 1.0 80 1.0
76
77 78 1.0 79 1.0
78
79
80 82 1.0
81
82
83
84
85 86 1.0 87 1.0 88 1.0
86
87
88
89
90

  P O  0
6-31+g(d,p)
****
Cd 0
LANL2dz
****

Cd 0
LANL2dz

部分输出文件：
Warning!  P  atom 2 may be hypervalent but has no d functions.
Warning!  P  atom 63 may be hypervalent but has no d functions.

IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
Leave Link  301 at Sun Nov 27 13:32:38 2016, MaxMem= 1073741824 cpu:    7.1
(Enter /vol-th/home/bosong/g09/l302.exe)
Do NDO integrals.
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
Zero scale factor in PutShl.
Error termination via Lnk1e in /vol-th/home/bosong/g09/l302.exe at Sun Nov 27 13:32:40 2016.
Job cpu time:  0 days  0 hours  1 minutes 15.7 seconds.
File lengths (MBytes):  RWF=    10 Int=    0 D2E=    0 Chk=    1 Scr=    1

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